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Li2Ac(ZnPb)2

Alexandria ALEX

Alex-ID: agm024558963 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2Ac(ZnPb)2
Alex-ID
agm024558963
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
165.28
ų
Cell a
4.6557
Å
Cell b
4.6557
Å
Cell c
9.2007
Å
α angle
75.54
°
β angle
104.46
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ac(ZnPb)2
Li
2.00 · 28.6%
Ac
1.00 · 14.3%
Zn
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.3269
eV/atom
Corrected total energy
-20.1979
eV
Raw total energy
-20.1979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

Ac2Zn17 Li3Ac2ZnPb4 Li8Pb3 AcPb3

Computed at

2025-02-07 08:44:01

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024558963).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm024558963
data_agm024558963
_cell_length_a     4.65567
_cell_length_b     4.65567
_cell_length_c     9.20071
_cell_angle_alpha  75.53982
_cell_angle_beta   104.46018
_cell_angle_gamma  120.05993
_cell_volume       165.27921
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.14150 0.85850 0.92736 1.00000
  Li2 Li 0.85850 0.14150 0.07264 1.00000
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.55079 0.44921 0.14959 1.00000
  Zn2 Zn 0.44921 0.55079 0.85041 1.00000
  Pb1 Pb 0.74622 0.25378 0.74046 1.00000
  Pb2 Pb 0.25378 0.74622 0.25954 1.00000
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